N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide

C16H22F2N2O3S — CID 154820278

IUPACN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C16H22F2N2O3S/c1-10(2)15-8-20-7-12(6-13(20)9-23-15)19-24(21,22)16-4-3-11(17)5-14(16)18/h3-5,10,12-13,15,19H,6-9H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyCEVLMLNTOIPJIT-KCQAQPDRSA-N
MW360.43 g/mol
LogP1.74
Rot. Bonds4

About N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide

N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 154820278) has the molecular formula C16H22F2N2O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
PubChem CID154820278
Molecular FormulaC16H22F2N2O3S
Molecular Weight360.43 g/mol
Exact Mass360.13
IUPAC NameN-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3ccc(F)cc3F)C[C@H]2CO1
InChIInChI=1S/C16H22F2N2O3S/c1-10(2)15-8-20-7-12(6-13(20)9-23-15)19-24(21,22)16-4-3-11(17)5-14(16)18/h3-5,10,12-13,15,19H,6-9H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyCEVLMLNTOIPJIT-KCQAQPDRSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide (CID 154820278) is N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide is CC(C)[C@H]1CN2C[C@@H](NS(=O)(=O)c3ccc(F)cc3F)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is CEVLMLNTOIPJIT-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H22F2N2O3S/c1-10(2)15-8-20-7-12(6-13(20)9-23-15)19-24(21,22)16-4-3-11(17)5-14(16)18/h3-5,10,12-13,15,19H,6-9H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide?
N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 360.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 154820278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).